[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,5-difluorobenzoate

C12H8F2N2O2S — CID 46884151

IUPAC[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,5-difluorobenzoate
SMILESC/C(=N\OC(=O)c1cc(F)ccc1F)c1nccs1
InChIInChI=1S/C12H8F2N2O2S/c1-7(11-15-4-5-19-11)16-18-12(17)9-6-8(13)2-3-10(9)14/h2-6H,1H3/b16-7+
InChIKeyJHUKPHYAOBESJR-FRKPEAEDSA-N
MW282.27 g/mol
LogP3.00
Rot. Bonds3

About [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,5-difluorobenzoate

[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,5-difluorobenzoate (PubChem CID 46884151) has the molecular formula C12H8F2N2O2S and a molecular weight of 282.27 g/mol. Its IUPAC name is [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,5-difluorobenzoate.

Molecular Properties

Compound Name[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,5-difluorobenzoate
PubChem CID46884151
Molecular FormulaC12H8F2N2O2S
Molecular Weight282.27 g/mol
Exact Mass282.03
IUPAC Name[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,5-difluorobenzoate
SMILESC/C(=N\OC(=O)c1cc(F)ccc1F)c1nccs1
InChIInChI=1S/C12H8F2N2O2S/c1-7(11-15-4-5-19-11)16-18-12(17)9-6-8(13)2-3-10(9)14/h2-6H,1H3/b16-7+
InChIKeyJHUKPHYAOBESJR-FRKPEAEDSA-N
XLogP3.00
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,5-difluorobenzoate?
The IUPAC name of [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,5-difluorobenzoate (CID 46884151) is [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,5-difluorobenzoate.
What is the SMILES notation for [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,5-difluorobenzoate?
The canonical SMILES for [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,5-difluorobenzoate is C/C(=N\OC(=O)c1cc(F)ccc1F)c1nccs1.
What is the InChIKey of [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,5-difluorobenzoate?
The InChIKey is JHUKPHYAOBESJR-FRKPEAEDSA-N. The full InChI is InChI=1S/C12H8F2N2O2S/c1-7(11-15-4-5-19-11)16-18-12(17)9-6-8(13)2-3-10(9)14/h2-6H,1H3/b16-7+.
What are the key properties of [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,5-difluorobenzoate?
[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,5-difluorobenzoate has a molecular weight of 282.27 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] 2,5-difluorobenzoate is sourced from PubChem (CID 46884151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).